methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate

C11H12ClNO4 — CID 83194876

IUPACmethyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-7-4-3-5-10(13(15)16)8(7)6-9(12)11(14)17-2/h3-5,9H,6H2,1-2H3
InChIKeyKLOFVUWFMXULJS-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate

methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate (PubChem CID 83194876) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
PubChem CID83194876
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namemethyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-7-4-3-5-10(13(15)16)8(7)6-9(12)11(14)17-2/h3-5,9H,6H2,1-2H3
InChIKeyKLOFVUWFMXULJS-UHFFFAOYSA-N
XLogP2.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
CID 115554188
methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate
CID 83193867
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
CID 115554163
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
1-cyclopropyl-N-methyl-2-(2-methyl-6-nitrophenyl)ethanamine
CID 115554145
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554130
1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
CID 115554126
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate (CID 83194876) is methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate is COC(=O)C(Cl)Cc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate?
The InChIKey is KLOFVUWFMXULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-7-4-3-5-10(13(15)16)8(7)6-9(12)11(14)17-2/h3-5,9H,6H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate?
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate has a molecular weight of 257.67 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate is sourced from PubChem (CID 83194876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).